3R5Y

Structure of a Deazaflavin-dependent nitroreductase from Nocardia farcinica, with co-factor F420

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 43
Unit cell lengths	71.956, 71.956, 115.469
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.031 - 1.801
R-factor	0.1751
Rwork	0.173
R-free	0.21430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r5p
RMSD bond length	0.008
RMSD bond angle	1.131
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.088	0.054	0.665
Number of reflections	54170
<I/σ(I)>	28.2	54.508	1.944
Completeness [%]	100.0	99.9	100
Redundancy	5.4	5.3	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277	40% MPD, 0.1M sodium acetate trihydrate with equimolar protein and co-factor, pH 5.0, vapor diffusion, sitting drop, temperature 277K